(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C20H24N2O4S — CID 89130164

IUPAC(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C20H24N2O4S/c1-13(2)26-19-8-7-15(27(3,24)25)11-17(19)20(23)22-10-9-16-14(12-22)5-4-6-18(16)21/h4-8,11,13H,9-10,12,21H2,1-3H3
InChIKeyJIPFRMXKPMHNFH-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.66
Rot. Bonds4

About (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 89130164) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID89130164
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C20H24N2O4S/c1-13(2)26-19-8-7-15(27(3,24)25)11-17(19)20(23)22-10-9-16-14(12-22)5-4-6-18(16)21/h4-8,11,13H,9-10,12,21H2,1-3H3
InChIKeyJIPFRMXKPMHNFH-UHFFFAOYSA-N
XLogP2.66
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 89130164) is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2c(N)cccc2C1.
What is the InChIKey of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is JIPFRMXKPMHNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-13(2)26-19-8-7-15(27(3,24)25)11-17(19)20(23)22-10-9-16-14(12-22)5-4-6-18(16)21/h4-8,11,13H,9-10,12,21H2,1-3H3.
What are the key properties of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 388.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 89130164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).